(6S)-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C23H27F2NO4 — CID 58109725

IUPAC(6S)-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C23H27F2NO4/c1-16(17-9-11-19(12-10-17)29-20(24)25)26-14-13-23(30-21(26)27,15-22(2,3)28)18-7-5-4-6-8-18/h4-12,16,20,28H,13-15H2,1-3H3/t16-,23-/m0/s1
InChIKeyCYYKKTDEADDOKC-HJPURHCSSA-N
MW419.47 g/mol
LogP5.25
Rot. Bonds7

About (6S)-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 58109725) has the molecular formula C23H27F2NO4 and a molecular weight of 419.47 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID58109725
Molecular FormulaC23H27F2NO4
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name(6S)-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C23H27F2NO4/c1-16(17-9-11-19(12-10-17)29-20(24)25)26-14-13-23(30-21(26)27,15-22(2,3)28)18-7-5-4-6-8-18/h4-12,16,20,28H,13-15H2,1-3H3/t16-,23-/m0/s1
InChIKeyCYYKKTDEADDOKC-HJPURHCSSA-N
XLogP5.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 58109725) is (6S)-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of (6S)-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is CYYKKTDEADDOKC-HJPURHCSSA-N. The full InChI is InChI=1S/C23H27F2NO4/c1-16(17-9-11-19(12-10-17)29-20(24)25)26-14-13-23(30-21(26)27,15-22(2,3)28)18-7-5-4-6-8-18/h4-12,16,20,28H,13-15H2,1-3H3/t16-,23-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 419.47 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).